Electronic structure at the interface between rubrene and perylenediimide single crystals: Impact of interfacial charge transfer and its modulation

Xian Kai Chen, Yao Tsung Fu, Hong Li*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

The geometric and electronic structure of the donor-acceptor interface formed between rubrene and N,N′-1H,1H-perfluorobutyldicyanoperylene-carboxydiimide (PDIF-CN2) single crystals is investigated via a combination of molecular dynamics simulations and density functional theory calculations. Electron transfer from rubrene to PDIF-CN2 across their interface results in a vanishing bandgap and a band structure akin to that of bilayer graphene. The theoretical protocol described here can be applied to the description and design of new donor-acceptor interface systems.

Original languageEnglish (US)
Article number1400362
JournalAdvanced Materials Interfaces
Volume1
Issue number9
DOIs
StatePublished - Dec 1 2014

Keywords

  • charge transfer
  • density functional theory
  • organic donor-acceptor interface
  • perylenediimide
  • rubrene

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering

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